[(3aR,4R,5Z,11S,11aS)-6-formyl-11-hydroxy-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate

C19H22O6 — CID 12015910

IUPAC[(3aR,4R,5Z,11S,11aS)-6-formyl-11-hydroxy-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@@H]1/C=C(\C=O)CCCC(=C)[C@H](O)[C@H]2OC(=O)C(=C)[C@@H]21
InChIInChI=1S/C19H22O6/c1-10(2)18(22)24-14-8-13(9-20)7-5-6-11(3)16(21)17-15(14)12(4)19(23)25-17/h8-9,14-17,21H,1,3-7H2,2H3/b13-8-/t14-,15-,16+,17+/m1/s1
InChIKeyCCWGXWKAXMNGSZ-KSKPACDFSA-N
MW346.38 g/mol
LogP1.80
Rot. Bonds3

About [(3aR,4R,5Z,11S,11aS)-6-formyl-11-hydroxy-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate

[(3aR,4R,5Z,11S,11aS)-6-formyl-11-hydroxy-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate (PubChem CID 12015910) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is [(3aR,4R,5Z,11S,11aS)-6-formyl-11-hydroxy-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(3aR,4R,5Z,11S,11aS)-6-formyl-11-hydroxy-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
PubChem CID12015910
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Name[(3aR,4R,5Z,11S,11aS)-6-formyl-11-hydroxy-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@@H]1/C=C(\C=O)CCCC(=C)[C@H](O)[C@H]2OC(=O)C(=C)[C@@H]21
InChIInChI=1S/C19H22O6/c1-10(2)18(22)24-14-8-13(9-20)7-5-6-11(3)16(21)17-15(14)12(4)19(23)25-17/h8-9,14-17,21H,1,3-7H2,2H3/b13-8-/t14-,15-,16+,17+/m1/s1
InChIKeyCCWGXWKAXMNGSZ-KSKPACDFSA-N
XLogP1.80
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3aR,4R,5Z,11S,11aS)-6-formyl-11-hydroxy-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5Z,11S,11aS)-6-formyl-11-hydroxy-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
The IUPAC name of [(3aR,4R,5Z,11S,11aS)-6-formyl-11-hydroxy-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate (CID 12015910) is [(3aR,4R,5Z,11S,11aS)-6-formyl-11-hydroxy-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(3aR,4R,5Z,11S,11aS)-6-formyl-11-hydroxy-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(3aR,4R,5Z,11S,11aS)-6-formyl-11-hydroxy-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@@H]1/C=C(\C=O)CCCC(=C)[C@H](O)[C@H]2OC(=O)C(=C)[C@@H]21.
What is the InChIKey of [(3aR,4R,5Z,11S,11aS)-6-formyl-11-hydroxy-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
The InChIKey is CCWGXWKAXMNGSZ-KSKPACDFSA-N. The full InChI is InChI=1S/C19H22O6/c1-10(2)18(22)24-14-8-13(9-20)7-5-6-11(3)16(21)17-15(14)12(4)19(23)25-17/h8-9,14-17,21H,1,3-7H2,2H3/b13-8-/t14-,15-,16+,17+/m1/s1.
What are the key properties of [(3aR,4R,5Z,11S,11aS)-6-formyl-11-hydroxy-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
[(3aR,4R,5Z,11S,11aS)-6-formyl-11-hydroxy-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate has a molecular weight of 346.38 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5Z,11S,11aS)-6-formyl-11-hydroxy-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 12015910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).